2-[2-(4-acetamidobutoxy)-6-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetic acid

C29H38N4O6 — CID 67138414

IUPAC2-[2-(4-acetamidobutoxy)-6-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetic acid
SMILES[H]/N=C1/c2nc(CC)ccc2CN1CC(=O)c1cc(OCCCCNC(C)=O)c(OCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C29H38N4O6/c1-6-21-10-9-19-15-33(28(30)26(19)32-21)16-23(35)20-13-22(29(3,4)5)27(39-17-25(36)37)24(14-20)38-12-8-7-11-31-18(2)34/h9-10,13-14,30H,6-8,11-12,15-17H2,1-5H3,(H,31,34)(H,36,37)/b30-28-
InChIKeyYGJKAKUKGSASBC-HYOGKJQXSA-N
MW538.65 g/mol
LogP3.72
Rot. Bonds13

About 2-[2-(4-acetamidobutoxy)-6-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetic acid

2-[2-(4-acetamidobutoxy)-6-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetic acid (PubChem CID 67138414) has the molecular formula C29H38N4O6 and a molecular weight of 538.65 g/mol. Its IUPAC name is 2-[2-(4-acetamidobutoxy)-6-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(4-acetamidobutoxy)-6-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetic acid
PubChem CID67138414
Molecular FormulaC29H38N4O6
Molecular Weight538.65 g/mol
Exact Mass538.28
IUPAC Name2-[2-(4-acetamidobutoxy)-6-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetic acid
SMILES[H]/N=C1/c2nc(CC)ccc2CN1CC(=O)c1cc(OCCCCNC(C)=O)c(OCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C29H38N4O6/c1-6-21-10-9-19-15-33(28(30)26(19)32-21)16-23(35)20-13-22(29(3,4)5)27(39-17-25(36)37)24(14-20)38-12-8-7-11-31-18(2)34/h9-10,13-14,30H,6-8,11-12,15-17H2,1-5H3,(H,31,34)(H,36,37)/b30-28-
InChIKeyYGJKAKUKGSASBC-HYOGKJQXSA-N
XLogP3.72
TPSA141.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[2-(4-acetamidobutoxy)-6-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-acetamidobutoxy)-6-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-(4-acetamidobutoxy)-6-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetic acid (CID 67138414) is 2-[2-(4-acetamidobutoxy)-6-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(4-acetamidobutoxy)-6-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-(4-acetamidobutoxy)-6-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetic acid is [H]/N=C1/c2nc(CC)ccc2CN1CC(=O)c1cc(OCCCCNC(C)=O)c(OCC(=O)O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[2-(4-acetamidobutoxy)-6-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetic acid?
The InChIKey is YGJKAKUKGSASBC-HYOGKJQXSA-N. The full InChI is InChI=1S/C29H38N4O6/c1-6-21-10-9-19-15-33(28(30)26(19)32-21)16-23(35)20-13-22(29(3,4)5)27(39-17-25(36)37)24(14-20)38-12-8-7-11-31-18(2)34/h9-10,13-14,30H,6-8,11-12,15-17H2,1-5H3,(H,31,34)(H,36,37)/b30-28-.
What are the key properties of 2-[2-(4-acetamidobutoxy)-6-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetic acid?
2-[2-(4-acetamidobutoxy)-6-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetic acid has a molecular weight of 538.65 g/mol, XLogP of 3.72, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-acetamidobutoxy)-6-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetic acid is sourced from PubChem (CID 67138414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).